3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid

C12H18F3NO4 — CID 63133965

IUPAC3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-11(10(18)19)4-2-5-16(7-11)9(17)3-6-20-8-12(13,14)15/h2-8H2,1H3,(H,18,19)
InChIKeyYEGPHMCNOVDACU-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.67
Rot. Bonds5

About 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid

3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid (PubChem CID 63133965) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid
PubChem CID63133965
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-11(10(18)19)4-2-5-16(7-11)9(17)3-6-20-8-12(13,14)15/h2-8H2,1H3,(H,18,19)
InChIKeyYEGPHMCNOVDACU-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid (CID 63133965) is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)CCOCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is YEGPHMCNOVDACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-11(10(18)19)4-2-5-16(7-11)9(17)3-6-20-8-12(13,14)15/h2-8H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid?
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63133965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).